(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid

C14H16BrNO3 — CID 81472429

IUPAC(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-5-6-10(8-11(9)15)13(17)16-7-3-2-4-12(16)14(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyGEZLYOQPWYGPEU-LBPRGKRZSA-N
MW326.19 g/mol
LogP2.84
Rot. Bonds2

About (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid

(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 81472429) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
PubChem CID81472429
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-9-5-6-10(8-11(9)15)13(17)16-7-3-2-4-12(16)14(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyGEZLYOQPWYGPEU-LBPRGKRZSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylbenzoyl)pyrrolidine-2-carboxamide
CID 79458993
(2R)-1-(4-bromo-3-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 114103310
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
2-[1-(3-bromo-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 81470540
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
(3-bromo-4-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 79458333
1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 43356068

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid (CID 81472429) is (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1Br.
What is the InChIKey of (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is GEZLYOQPWYGPEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-5-6-10(8-11(9)15)13(17)16-7-3-2-4-12(16)14(18)19/h5-6,8,12H,2-4,7H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid?
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 326.19 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 81472429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).